N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine

C45H31NO — CID 170139265

IUPACN-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc4c(c3)oc3ccccc34)c3cc4c5ccccc5ccc4c4ccccc34)cccc21
InChIInChI=1S/C45H31NO/c1-45(2)38-18-9-7-17-36(38)44-39(45)19-11-20-40(44)46(29-23-25-35-34-16-8-10-21-42(34)47-43(35)26-29)41-27-37-30-13-4-3-12-28(30)22-24-32(37)31-14-5-6-15-33(31)41/h3-27H,1-2H3
InChIKeyIYFQSNXKGNKUBB-UHFFFAOYSA-N
MW601.75 g/mol
LogP12.82
Rot. Bonds3

About N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine

N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine (PubChem CID 170139265) has the molecular formula C45H31NO and a molecular weight of 601.75 g/mol. Its IUPAC name is N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine.

Molecular Properties

Compound NameN-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine
PubChem CID170139265
Molecular FormulaC45H31NO
Molecular Weight601.75 g/mol
Exact Mass601.24
IUPAC NameN-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine
SMILESCC1(C)c2ccccc2-c2c(N(c3ccc4c(c3)oc3ccccc34)c3cc4c5ccccc5ccc4c4ccccc34)cccc21
InChIInChI=1S/C45H31NO/c1-45(2)38-18-9-7-17-36(38)44-39(45)19-11-20-40(44)46(29-23-25-35-34-16-8-10-21-42(34)47-43(35)26-29)41-27-37-30-13-4-3-12-28(30)22-24-32(37)31-14-5-6-15-33(31)41/h3-27H,1-2H3
InChIKeyIYFQSNXKGNKUBB-UHFFFAOYSA-N
XLogP12.82
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.75
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-chrysen-4-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine
CID 170140218
N-dibenzofuran-2-yl-N-(9,9-dimethylfluoren-4-yl)naphtho[2,1-b][1]benzofuran-2-amine
CID 170035232
14,14-dimethyl-N,N-di(phenanthren-9-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-6-amine
CID 134392887
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-4-amine
CID 170139291
N-(4-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)naphtho[1,2-b][1]benzothiol-10-amine
CID 177121517
N-(3-dibenzofuran-3-ylphenyl)-N-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluoren-4-amine
CID 139568183
[4-[dibenzofuran-2-yl-[22-[dibenzofuran-2-yl-(9,9-dimethylfluoren-4-yl)amino]-5,15,25-trioxaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaen-8-yl]amino]-9-methylfluoren-9-yl]methanethiol
CID 170236511
N-(9,9-dimethylfluoren-4-yl)-N-phenyldibenzofuran-2-amine
CID 164829370
N-(3-dibenzofuran-2-ylphenyl)-9,9-dimethyl-N-(4-naphthalen-1-ylphenyl)fluoren-4-amine
CID 170535038
N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethyl-7,8-dihydrofluoren-4-yl)dibenzofuran-3-amine
CID 170139322
N-(9,9-dimethylfluoren-4-yl)-N-(1',1',3,3-tetramethyl-1,3'-spirobi[2H-indene]-5-yl)dibenzofuran-3-amine
CID 178036941
N-(4-chrysen-6-ylphenyl)-9,9-dimethyl-N-(3-phenylphenyl)fluoren-4-amine
CID 170139279

Frequently Asked Questions

What is the IUPAC name of N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine?
The IUPAC name of N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine (CID 170139265) is N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine.
What is the SMILES notation for N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine?
The canonical SMILES for N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine is CC1(C)c2ccccc2-c2c(N(c3ccc4c(c3)oc3ccccc34)c3cc4c5ccccc5ccc4c4ccccc34)cccc21.
What is the InChIKey of N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine?
The InChIKey is IYFQSNXKGNKUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31NO/c1-45(2)38-18-9-7-17-36(38)44-39(45)19-11-20-40(44)46(29-23-25-35-34-16-8-10-21-42(34)47-43(35)26-29)41-27-37-30-13-4-3-12-28(30)22-24-32(37)31-14-5-6-15-33(31)41/h3-27H,1-2H3.
What are the key properties of N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine?
N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine has a molecular weight of 601.75 g/mol, XLogP of 12.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chrysen-6-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-3-amine is sourced from PubChem (CID 170139265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).